pyridine+CH3+OCH3 C7H9NO
B_121eb60feb · SMILES COc1cnccc1C · InChIKey VTZQHJXNUHHEPL-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 91.6 | 119.1 | +27.5 |
| 2 | 134.9 | 186.5 | +51.6 |
| 3 | 168.9 | 194.0 | +25.1 |
| 4 | 223.9 | 233.8 | +9.8 |
| 5 | 243.7 | 264.9 | +21.2 |
| 6 | 299.5 | 314.8 | +15.3 |
| 7 | 320.2 | 328.0 | +7.8 |
| 8 | 456.9 | 464.9 | +8.1 |
| 9 | 499.7 | 505.3 | +5.6 |
| 10 | 509.1 | 515.2 | +6.1 |
| 11 | 584.1 | 598.3 | +14.2 |
| 12 | 611.7 | 617.2 | +5.5 |
| 13 | 745.2 | 759.6 | +14.3 |
| 14 | 778.5 | 788.0 | +9.5 |
| 15 | 843.3 | 852.4 | +9.1 |
| 16 | 845.1 | 856.5 | +11.5 |
| 17 | 911.3 | 924.2 | +13.0 |
| 18 | 962.9 | 993.4 | +30.5 |
| 19 | 1017.7 | 1026.2 | +8.5 |
| 20 | 1067.6 | 1084.7 | +17.1 |
| 21 | 1074.3 | 1085.0 | +10.6 |
| 22 | 1109.5 | 1118.5 | +8.9 |
| 23 | 1185.1 | 1193.5 | +8.4 |
| 24 | 1204.3 | 1210.7 | +6.4 |
| 25 | 1214.1 | 1223.8 | +9.7 |
| 26 | 1250.2 | 1260.7 | +10.5 |
| 27 | 1298.7 | 1274.8 | -23.9 |
| 28 | 1329.2 | 1331.3 | +2.2 |
| 29 | 1346.0 | 1349.8 | +3.9 |
| 30 | 1442.4 | 1455.4 | +13.0 |
| 31 | 1461.7 | 1474.8 | +13.1 |
| 32 | 1503.0 | 1510.0 | +7.1 |
| 33 | 1506.7 | 1516.6 | +9.9 |
| 34 | 1516.6 | 1527.9 | +11.3 |
| 35 | 1521.1 | 1530.6 | +9.5 |
| 36 | 1533.1 | 1542.6 | +9.5 |
| 37 | 1550.6 | 1568.0 | +17.4 |
| 38 | 1625.3 | 1662.5 | +37.2 |
| 39 | 1647.2 | 1686.0 | +38.9 |
| 40 | 3030.3 | 3065.9 | +35.6 |
| 41 | 3052.6 | 3087.6 | +35.0 |
| 42 | 3091.4 | 3139.0 | +47.7 |
| 43 | 3106.1 | 3156.8 | +50.6 |
| 44 | 3136.0 | 3182.9 | +46.8 |
| 45 | 3159.1 | 3202.3 | +43.2 |
| 46 | 3172.0 | 3215.9 | +43.9 |
| 47 | 3192.6 | 3237.4 | +44.8 |
| 48 | 3197.0 | 3242.5 | +45.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 39 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 11:45:42 → 2026-09-26 12:09:28, 1426 s, peak 2.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest